N,5,6-trimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 611459
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1cc(C)c([nH]c1=O)C)C
• InChI: InChI=1S/C15H19N5O2/c1-9-5-12(13(21)19-10(9)2)14(22)20(4)8-11-6-17-15(16-3)18-7-11/h5-7H,8H2,1-4H3,(H,19,21)(H,16,17,18)
• InChIKey: XAXPJYCWYVWBHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5,6-trimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N,5,6-trimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: N,5,6-trimethyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.002607
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3591853
• LogD (pH = 7.4): -0.3576416
• Log P: -0.3575246
• 摩尔折射率: 87.253 cm^3
• 极化性: 31.164476 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.72
• LOG S: -2.09
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4